(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol

C9H19ClO3 — CID 131850899

IUPAC(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol
SMILESCOC[C@](O)(CCCCO)[C@H](C)Cl
InChIInChI=1S/C9H19ClO3/c1-8(10)9(12,7-13-2)5-3-4-6-11/h8,11-12H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCCTAKEYVRIJETN-DTWKUNHWSA-N
MW210.70 g/mol
LogP1.15
Rot. Bonds7

About (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol

(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol (PubChem CID 131850899) has the molecular formula C9H19ClO3 and a molecular weight of 210.70 g/mol. Its IUPAC name is (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol.

Molecular Properties

Compound Name(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol
PubChem CID131850899
Molecular FormulaC9H19ClO3
Molecular Weight210.70 g/mol
Exact Mass210.10
IUPAC Name(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol
SMILESCOC[C@](O)(CCCCO)[C@H](C)Cl
InChIInChI=1S/C9H19ClO3/c1-8(10)9(12,7-13-2)5-3-4-6-11/h8,11-12H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCCTAKEYVRIJETN-DTWKUNHWSA-N
XLogP1.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-methylheptane-1,5,6-triol
CID 87279816
4-amino-1-methoxy-2-(methoxymethyl)-3-methylbutan-2-ol
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2-[2-(2-cyano-5-hydroxypentan-2-yl)hydrazinyl]-5-hydroxy-2-methylpentanenitrile
CID 14298742
5-methyl-5-propan-2-yloxyhexan-1-ol
CID 54256452
1-methoxy-2,6-dimethylheptan-2-ol
CID 83158619
7-methoxy-7-methyloctan-1-ol
CID 175444354
methoxymethane;octane-1,8-diol
CID 175193596
3-(methoxymethyl)-4-methylheptan-3-ol
CID 107892647
6-(8-hydroxy-3-methyloct-1-en-3-yl)oxy-6-methyloct-7-en-1-ol
CID 169099356
7-chloro-7-methyloctan-1-ol
CID 139625698
(7S)-7-chlorooctan-1-ol
CID 139766875
5-(6-hydroxy-2-methylhexan-2-yl)oxy-5-methylhexan-1-ol
CID 142783625

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol?
The IUPAC name of (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol (CID 131850899) is (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol.
What is the SMILES notation for (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol?
The canonical SMILES for (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol is COC[C@](O)(CCCCO)[C@H](C)Cl.
What is the InChIKey of (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol?
The InChIKey is CCTAKEYVRIJETN-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H19ClO3/c1-8(10)9(12,7-13-2)5-3-4-6-11/h8,11-12H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol?
(5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol has a molecular weight of 210.70 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-chloro-5-(methoxymethyl)heptane-1,5-diol is sourced from PubChem (CID 131850899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).